1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate

C9H12N2O4S — CID 87937068

IUPAC1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate
SMILESCn1c[n+](C)c2ccccc21.O=S(=O)([O-])O
InChIInChI=1S/C9H11N2.H2O4S/c1-10-7-11(2)9-6-4-3-5-8(9)10;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyTVDPJDSRBSQIDS-UHFFFAOYSA-M
MW244.27 g/mol
LogP0.01
Rot. Bonds

About 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate

1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate (PubChem CID 87937068) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate.

Molecular Properties

Compound Name1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate
PubChem CID87937068
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate
SMILESCn1c[n+](C)c2ccccc21.O=S(=O)([O-])O
InChIInChI=1S/C9H11N2.H2O4S/c1-10-7-11(2)9-6-4-3-5-8(9)10;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyTVDPJDSRBSQIDS-UHFFFAOYSA-M
XLogP0.01
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate?
The IUPAC name of 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate (CID 87937068) is 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate.
What is the SMILES notation for 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate?
The canonical SMILES for 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate is Cn1c[n+](C)c2ccccc21.O=S(=O)([O-])O.
What is the InChIKey of 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate?
The InChIKey is TVDPJDSRBSQIDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11N2.H2O4S/c1-10-7-11(2)9-6-4-3-5-8(9)10;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate?
1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate has a molecular weight of 244.27 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate is sourced from PubChem (CID 87937068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).